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{
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"next": "https://simmate.org/third-parties/JarvisStructure/?format=api&ordering=volume&page=4038",
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"results": [
{
"id": "jvasp-38057",
"created_at": "2022-09-04T14:37:54.653288Z",
"updated_at": "2022-09-04T14:37:54.653307Z",
"structure_string": "Rb2 Na1 Bi1 Cl6\n1.0\n0.000000 5.376642 5.376642\n5.376642 -0.000000 5.376642\n5.376642 5.376642 -0.000000\nRb Na Bi Cl\n2 1 1 6\ndirect\n0.250000 0.250000 0.250000 Rb\n0.750000 0.750000 0.750000 Rb\n0.500000 0.500000 0.500000 Na\n0.000000 0.000000 0.000000 Bi\n0.251070 0.748929 0.748929 Cl\n0.251070 0.748929 0.251070 Cl\n0.748929 0.251070 0.748929 Cl\n0.748929 0.748929 0.251070 Cl\n0.251070 0.251070 0.748929 Cl\n0.748929 0.251070 0.251070 Cl\n",
"nsites": 10,
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"volume": 310.85893614764325,
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{
"id": "jvasp-102265",
"created_at": "2022-09-04T14:36:44.475207Z",
"updated_at": "2022-09-04T14:36:44.475217Z",
"structure_string": "K1 Rb2 Sc1 Cl6\n1.0\n6.585047 -0.000000 3.801879\n2.195016 6.208442 3.801879\n-0.000000 -0.000000 7.603757\nK Rb Sc Cl\n1 2 1 6\ndirect\n0.500001 0.500000 0.500000 K\n0.750001 0.750000 0.750000 Rb\n0.250000 0.250000 0.250000 Rb\n0.000000 0.000000 0.000000 Sc\n0.769599 0.230402 0.230402 Cl\n0.230402 0.230402 0.769599 Cl\n0.230402 0.769598 0.769599 Cl\n0.230402 0.769598 0.230402 Cl\n0.769599 0.230402 0.769599 Cl\n0.769599 0.769598 0.230402 Cl\n",
"nsites": 10,
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"volume_molar": 18.72063772071369,
"formula_full": "K1 Rb2 Sc1 Cl6",
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"formula_anonymous": "ABC2D6",
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"spacegroup": 225
},
{
"id": "jvasp-112205",
"created_at": "2022-09-04T14:38:46.050349Z",
"updated_at": "2022-09-04T14:38:46.050377Z",
"structure_string": "H20 Pb1 C12 O4\n1.0\n3.824011 -0.115639 0.035684\n-0.175957 5.127809 -0.396243\n0.154558 0.054137 15.867750\nH Pb C O\n20 1 12 4\ndirect\n0.867091 0.578983 0.400962 H\n0.399943 0.293101 0.498145 H\n0.486597 0.173797 0.884434 H\n0.908171 0.452161 0.002262 H\n0.851537 0.422243 0.767353 H\n0.279497 0.311614 0.760184 H\n0.110936 0.609803 0.627704 H\n0.549933 0.563117 0.649381 H\n0.365061 0.804645 0.493850 H\n0.805028 0.811112 0.524750 H\n0.561093 0.018039 0.360650 H\n0.003874 0.092854 0.385626 H\n0.381742 0.307209 0.984888 H\n0.940582 0.930554 0.001434 H\n0.071527 0.876415 0.771170 H\n0.503245 0.798667 0.790491 H\n0.235714 0.088288 0.628555 H\n0.669881 0.060444 0.660140 H\n0.439508 0.482498 0.366098 H\n0.843343 0.303752 0.525731 H\n0.408572 0.819925 0.123617 Pb\n0.465202 0.363405 0.921864 C\n0.848864 0.462992 0.935567 C\n0.134454 0.460822 0.883857 C\n0.121605 0.466506 0.789458 C\n0.263046 0.728017 0.756323 C\n0.342942 0.701149 0.661203 C\n0.738826 0.161017 0.395661 C\n0.569404 0.923664 0.530001 C\n0.638364 0.183678 0.489975 C\n0.714580 0.430663 0.361164 C\n0.825806 0.481978 0.272273 C\n0.454380 0.958464 0.622936 C\n0.944226 0.009067 0.059711 O\n0.031264 0.669807 0.256460 O\n0.408187 0.144966 0.228663 O\n0.674997 0.348469 0.205414 O\n",
"nsites": 37,
"nelements": 4,
"elements": [
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"Pb",
"C",
"O"
],
"chemical_system": "C-H-O-Pb",
"density": 2.326066639510703,
"density_atomic": 0.11901502115096443,
"volume": 310.88512729050734,
"volume_molar": 5.059983774956629,
"formula_full": "H20 Pb1 C12 O4",
"formula_reduced": "H20Pb(C3O)4",
"formula_anonymous": "AB4C12D20",
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"spacegroup": 1
},
{
"id": "jvasp-122616",
"created_at": "2022-09-04T14:38:54.618793Z",
"updated_at": "2022-09-04T14:38:54.618822Z",
"structure_string": "Sn7 Te1\n1.0\n6.774431 0.000000 -0.000000\n-0.000000 6.774431 -0.000000\n-0.000000 -0.000000 6.774431\nSn Te\n7 1\ndirect\n0.258934 0.258934 0.758934 Sn\n0.000000 0.500000 0.000000 Sn\n0.258934 0.741066 0.241066 Sn\n0.500000 0.000000 0.000000 Sn\n0.741066 0.258934 0.241066 Sn\n0.500000 0.500000 0.500000 Sn\n0.741066 0.741066 0.758934 Sn\n0.000000 0.000000 0.500000 Te\n",
"nsites": 8,
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"elements": [
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],
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"density": 5.119817250574962,
"density_atomic": 0.02573187991203028,
"volume": 310.8983885883831,
"volume_molar": 23.40342322670526,
"formula_full": "Sn7 Te1",
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"spacegroup": 215
},
{
"id": "jvasp-24924",
"created_at": "2022-09-04T14:38:27.796591Z",
"updated_at": "2022-09-04T14:38:27.796610Z",
"structure_string": "K2 Ga2 As4 O14\n1.0\n6.347000 -0.009358 -0.016056\n-1.534096 6.239865 0.043301\n-2.011834 -1.399257 7.849216\nK Ga As O\n2 2 4 14\ndirect\n0.000000 0.500000 0.500000 K\n-0.000000 0.500000 -0.000000 K\n0.378262 0.196976 0.721980 Ga\n0.621738 0.803023 0.278019 Ga\n0.830290 0.037330 0.691236 As\n0.483071 0.746831 0.835184 As\n0.169710 0.962670 0.308764 As\n0.516929 0.253169 0.164815 As\n0.095772 0.206378 0.781774 O\n0.797280 0.844120 0.524381 O\n0.202720 0.155880 0.475619 O\n0.431721 0.507198 0.706462 O\n0.439748 0.728813 0.029650 O\n0.333166 0.786129 0.335945 O\n0.568279 0.492802 0.293538 O\n0.691659 0.119924 0.277580 O\n0.904228 0.793622 0.218226 O\n0.560252 0.271187 0.970350 O\n0.308341 0.880076 0.722420 O\n0.226975 0.109089 0.139855 O\n0.773025 0.890911 0.860145 O\n0.666834 0.213870 0.664054 O\n",
"nsites": 22,
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"elements": [
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"Ga",
"As",
"O"
],
"chemical_system": "As-Ga-K-O",
"density": 3.9594418855109152,
"density_atomic": 0.07076222625193279,
"volume": 310.90033716115727,
"volume_molar": 8.510389057799763,
"formula_full": "K2 Ga2 As4 O14",
"formula_reduced": "KGaAs2O7",
"formula_anonymous": "ABC2D7",
"energy_above_hull": 2.0714843931818177,
"spacegroup": 2
},
{
"id": "jvasp-12873",
"created_at": "2022-09-04T14:38:16.440097Z",
"updated_at": "2022-09-04T14:38:16.440119Z",
"structure_string": "Na10 In2 O8\n1.0\n5.491509 0.000000 0.000000\n0.000000 7.411787 0.000000\n0.000000 0.000000 7.638505\nNa In O\n10 2 8\ndirect\n0.255395 0.739806 0.694333 Na\n0.744605 0.760195 0.194333 Na\n0.744605 0.239805 0.194333 Na\n0.744605 0.760195 0.805666 Na\n0.255395 0.739806 0.305667 Na\n0.255395 0.260195 0.305667 Na\n0.196183 0.500000 0.000000 Na\n0.803818 0.000000 0.500000 Na\n0.744605 0.239805 0.805666 Na\n0.255395 0.260195 0.694333 Na\n0.221444 0.000000 0.000000 In\n0.778557 0.500000 0.500000 In\n0.982737 0.500000 0.265769 O\n0.017263 0.000000 0.234231 O\n0.017263 0.000000 0.765768 O\n0.423015 0.760615 0.000000 O\n0.423015 0.239385 0.000000 O\n0.576985 0.260615 0.500000 O\n0.576985 0.739386 0.500000 O\n0.982737 0.500000 0.734231 O\n",
"nsites": 20,
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"elements": [
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"In",
"O"
],
"chemical_system": "In-Na-O",
"density": 3.138017268239512,
"density_atomic": 0.06432902937970925,
"volume": 310.9016285936444,
"volume_molar": 9.361466849520836,
"formula_full": "Na10 In2 O8",
"formula_reduced": "Na5InO4",
"formula_anonymous": "AB4C5",
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"spacegroup": 59
},
{
"id": "jvasp-101510",
"created_at": "2022-09-04T14:36:39.813236Z",
"updated_at": "2022-09-04T14:36:39.813253Z",
"structure_string": "Rb2 Ga1 Au1 Br6\n1.0\n6.585859 0.000000 3.802347\n2.195286 6.209207 3.802347\n0.000000 0.000000 7.604695\nRb Ga Au Br\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 Rb\n0.250000 0.250000 0.250000 Rb\n0.000000 0.000000 0.000000 Ga\n0.500000 0.500000 0.500000 Au\n0.756617 0.243384 0.243384 Br\n0.243384 0.243384 0.756616 Br\n0.243384 0.756617 0.756616 Br\n0.243384 0.756617 0.243384 Br\n0.756617 0.243384 0.756616 Br\n0.756617 0.756617 0.243384 Br\n",
"nsites": 10,
"nelements": 4,
"elements": [
"Rb",
"Ga",
"Au",
"Br"
],
"chemical_system": "Au-Br-Ga-Rb",
"density": 4.896788557786931,
"density_atomic": 0.032156563654376,
"volume": 310.97850216464775,
"volume_molar": 18.727563133694733,
"formula_full": "Rb2 Ga1 Au1 Br6",
"formula_reduced": "Rb2GaAuBr6",
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"spacegroup": 225
},
{
"id": "jvasp-95753",
"created_at": "2022-09-04T14:36:05.219079Z",
"updated_at": "2022-09-04T14:36:05.219112Z",
"structure_string": "Ga1 Te4 Mo4 Se4\n1.0\n6.586432 -0.000000 3.802679\n2.195477 6.209748 3.802679\n-0.000000 0.000000 7.605357\nGa Te Mo Se\n1 4 4 4\ndirect\n0.000000 0.000000 0.000000 Ga\n0.137695 0.137696 0.137696 Te\n0.586914 0.137696 0.137696 Te\n0.137696 0.586915 0.137696 Te\n0.137695 0.137696 0.586915 Te\n0.404525 0.786425 0.404525 Mo\n0.404525 0.404525 0.404525 Mo\n0.404525 0.404525 0.786426 Mo\n0.786425 0.404525 0.404526 Mo\n0.631525 0.105422 0.631526 Se\n0.631526 0.631526 0.631526 Se\n0.631526 0.631526 0.105423 Se\n0.105423 0.631526 0.631526 Se\n",
"nsites": 13,
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"elements": [
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],
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"density_atomic": 0.041792616205892995,
"volume": 311.05973208173856,
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"formula_full": "Ga1 Te4 Mo4 Se4",
"formula_reduced": "GaTe4(MoSe)4",
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},
{
"id": "jvasp-22661",
"created_at": "2022-09-04T14:37:07.469434Z",
"updated_at": "2022-09-04T14:37:07.469449Z",
"structure_string": "Rb2 Te1 Br6\n1.0\n6.505198 0.000000 -3.724476\n-2.132406 6.145767 -3.724476\n0.068932 0.096881 7.663650\nRb Te Br\n2 1 6\ndirect\n0.250000 0.750000 0.499999 Rb\n0.750000 0.250000 0.499999 Rb\n0.000000 0.000000 0.000000 Te\n0.292865 0.782743 -0.000000 Br\n0.752299 0.752299 0.504597 Br\n0.782742 0.707136 -0.000001 Br\n0.217257 0.292865 -0.000000 Br\n0.247701 0.247701 0.495402 Br\n0.707135 0.217258 -0.000000 Br\n",
"nsites": 9,
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],
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"density_atomic": 0.028931193018865365,
"volume": 311.08291988274755,
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"formula_full": "Rb2 Te1 Br6",
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"formula_anonymous": "AB2C6",
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"spacegroup": 87
},
{
"id": "jvasp-38260",
"created_at": "2022-09-04T14:37:45.194248Z",
"updated_at": "2022-09-04T14:37:45.194269Z",
"structure_string": "Rb3 Ba1\n1.0\n-3.308862 3.308862 7.103403\n3.308862 -3.308862 7.103403\n3.308862 3.308862 -7.103403\nRb Ba\n3 1\ndirect\n0.750000 0.250000 0.500000 Rb\n0.250000 0.750000 0.500000 Rb\n0.500000 0.500000 0.000000 Rb\n0.000000 0.000000 0.000000 Ba\n",
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},
{
"id": "jvasp-99594",
"created_at": "2022-09-04T14:36:47.115450Z",
"updated_at": "2022-09-04T14:36:47.115460Z",
"structure_string": "Na2 Y1 Cu1 Br6\n1.0\n6.586736 -0.000000 3.802854\n2.195579 6.210034 3.802854\n-0.000000 -0.000000 7.605707\nNa Y Cu Br\n2 1 1 6\ndirect\n0.750001 0.750000 0.749999 Na\n0.250000 0.250000 0.250000 Na\n0.000000 0.000000 0.000000 Y\n0.500001 0.500000 0.500000 Cu\n0.743888 0.256113 0.256112 Br\n0.256113 0.256113 0.743887 Br\n0.256114 0.743886 0.743887 Br\n0.256114 0.743886 0.256113 Br\n0.743888 0.256113 0.743887 Br\n0.743888 0.743886 0.256112 Br\n",
"nsites": 10,
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],
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"volume": 311.1027325662654,
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"formula_full": "Na2 Y1 Cu1 Br6",
"formula_reduced": "Na2YCuBr6",
"formula_anonymous": "ABC2D6",
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"spacegroup": 225
},
{
"id": "jvasp-28802",
"created_at": "2022-09-04T14:37:55.625856Z",
"updated_at": "2022-09-04T14:37:55.625873Z",
"structure_string": "Mo3 W1 Se4 S4\n1.0\n3.257860 0.000004 0.000059\n-1.628926 2.821394 0.000115\n0.000590 0.000879 33.846620\nMo W Se S\n3 1 4 4\ndirect\n0.333527 0.666988 0.094790 Mo\n0.333303 0.666584 0.466845 Mo\n0.666764 0.333538 0.277418 Mo\n0.666399 0.332884 0.663861 W\n0.333017 0.666156 0.714289 Se\n0.666682 0.333307 0.416681 Se\n0.666597 0.333203 0.517021 Se\n0.333110 0.666275 0.613365 Se\n0.333405 0.666850 0.323104 S\n0.666912 0.333725 0.049157 S\n0.666812 0.333587 0.140462 S\n0.333455 0.666889 0.231756 S\n",
"nsites": 12,
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],
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"volume": 311.10842238808027,
"volume_molar": 15.612822593687957,
"formula_full": "Mo3 W1 Se4 S4",
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"formula_anonymous": "AB3C4D4",
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"spacegroup": 156
}
]
}